MMsINC Database Search


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MMsINC code: MMs00771375

Type: Tautomer
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C(/Nc1ccccc1O)\C

InChI:

InChI=1/C16H14BrNO2/c1-11(18-14-4-2-3-5-15(14)19)10-16(20)12-6-8-13(17)9-7-12/h2-10,18-19H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.798 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.58776	SlogP: 4.3533	Reactive groups: 1

Topological Properties
Globularity: 0.0704127	Sterimol/B1: 2.08385	Sterimol/B2: 2.38425	Sterimol/B3: 4.85628
Sterimol/B4: 5.94382	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 531.47	Positive charged surface: 250.814	Negative charged surface: 280.656	Volume: 281.5
Hydrophobic surface: 449.568	Hydrophilic surface: 81.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00771374
CHEMBRIDGE-ZINC04550852